Item

Abstract

Based on ab initio calculations, we demonstrate that a Mott insulator LaTiO₃ (LTO), not inspected previously as an altermagnetic material, shows the characteristic features of altermagnets, i.e., (i) fully compensated antiferromagnetism and (ii) k-dependent spin-split electron bands in the absence of spin-orbit coupling. The altermagnetic ground state of LTO is protected by the crystal symmetry and specifically ordered d orbitals of Ti ions with the orbital momentum l=2. The altermagnetism occurs when sites of Ti pairs in the unit cell are occupied by single electrons with m=−1,s_z=+1/2 and m=+1,s_z=−1/2 per site, with m and s_z− being the z−component of the orbital momentum and spin, respectively. By further simulating orbital disorder within the Green's function method, we disclose its damaging character on the spin splitting and the resulting altermagnetism. When the single-electron spin-polarized state at each Ti site is contributed almost equally by two or three t_2⁢g orbitals, LTO becomes antiferromagnetic. The effect of the spin-orbit coupling, which can cause orbital disorder and suppress altermagnetism, is discussed.